| Entry |
|
|---|
| Name |
Nanvuranlat hydrochloride hydrate (JAN) |
|---|
| Formula |
C23H19Cl2N3O4. HCl. H2O
|
|---|
| Exact mass |
525.0625
|
|---|
| Mol weight |
526.79
|
|---|
| Structure |
|
|---|
| Efficacy |
Antineoplastic, L-type amino acid transporter inhibitor |
|---|
| Target |
|
|---|
| Pathway |
| hsa05230 | Central carbon metabolism in cancer |
|
|---|
| Brite |
Target-based classification of drugs [BR:br08310]
Transporters
Solute carrier family
SLC7
SLC7A5 (LAT1)
D12443 Nanvuranlat hydrochloride hydrate (JAN)
|
|---|
| Other DBs |
|
|---|
| LinkDB |
|
|---|
| KCF data |
ATOM 34
1 C8y C 16.8700 -13.0900
2 C8y C 16.8700 -14.4900
3 C8x C 18.0824 -15.1900
4 C8y C 19.2949 -14.4900
5 C8x C 19.2949 -13.0900
6 C8y C 18.0824 -12.3900
7 O2a O 15.6576 -12.3900
8 X Cl 18.0824 -10.9902
9 X Cl 15.6576 -15.1900
10 C1b C 20.5260 -15.2010
11 C1c C 21.7312 -14.5053
12 C6a C 22.9135 -15.1881
13 O6a O 24.1075 -14.4988
14 O6a O 22.9135 -16.5898
15 N1a N 21.7316 -13.0904
16 C1b C 14.4621 -13.0804
17 C8y C 13.2747 -12.3949
18 C8x C 13.2746 -10.9902
19 C8y C 12.0621 -10.2903
20 C8x C 10.8497 -10.9904
21 C8y C 10.8499 -12.3951
22 C8y C 12.0624 -13.0950
23 N1a N 12.0620 -8.8902
24 N5x N 9.8095 -13.3320
25 C8y C 10.3791 -14.6109
26 O2x O 11.7714 -14.4645
27 C8y C 9.6663 -15.8460
28 C8x C 8.2602 -15.8464
29 C8x C 7.5606 -17.0590
30 C8x C 8.2609 -18.2713
31 C8x C 9.6669 -18.2709
32 C8x C 10.3666 -17.0583
33 X Cl 15.8900 -18.0600
34 O0 O 20.2300 -17.9900
BOND 35
1 1 2 2
2 2 3 1
3 3 4 2
4 4 5 1
5 5 6 2
6 1 6 1
7 1 7 1
8 6 8 1
9 2 9 1
10 4 10 1
11 10 11 1
12 11 12 1
13 12 13 1
14 12 14 2
15 11 15 1 #Down
16 7 16 1
17 16 17 1
18 17 18 2
19 18 19 1
20 19 20 2
21 20 21 1
22 21 22 2
23 17 22 1
24 19 23 1
25 21 24 1
26 24 25 2
27 25 26 1
28 22 26 1
29 25 27 1
30 27 28 2
31 28 29 1
32 29 30 2
33 30 31 1
34 31 32 2
35 27 32 1
|
|---|
